(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one

C18H23NO2S2 — CID 89089425

IUPAC(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
SMILESCCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H23NO2S2/c1-2-3-5-10-16(20)12-17(21)19-15(13-23-18(19)22)11-14-8-6-4-7-9-14/h4-10,15-16,20H,2-3,11-13H2,1H3/b10-5+/t15-,16-/m1/s1
InChIKeyYFMCKCFQWRBTQH-CKOVFFODSA-N
MW349.52 g/mol
LogP3.57
Rot. Bonds7

About (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one

(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one (PubChem CID 89089425) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
PubChem CID89089425
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC Name(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one
SMILESCCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H23NO2S2/c1-2-3-5-10-16(20)12-17(21)19-15(13-23-18(19)22)11-14-8-6-4-7-9-14/h4-10,15-16,20H,2-3,11-13H2,1H3/b10-5+/t15-,16-/m1/s1
InChIKeyYFMCKCFQWRBTQH-CKOVFFODSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one with MolForge

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Related Compounds

(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154098054
(3R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-3-hydroxyhept-4-en-1-one
CID 154339650
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypent-4-en-1-one
CID 122542266
(3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-8-tritylsulfanyloct-4-en-1-one
CID 123817498
(3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyhexan-1-one;sulfane
CID 159948001
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylbutan-1-one
CID 87466806
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-hydroxy-3-methyl-8-oxooct-2-enyl] acetate
CID 25001339
(E,2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methyl-5-phenylpent-4-en-1-one
CID 135054581
[(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-chloro-1-oxohept-4-en-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118542646
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanone;(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-2-methylpentan-1-one;propanal
CID 165019357
(2R,3S)-2-benzyl-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxy-3-phenylpropan-1-one
CID 135054585
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-bromophenyl)-3-hydroxy-2-methylpropan-1-one
CID 135019859

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one?
The IUPAC name of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one (CID 89089425) is (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one.
What is the SMILES notation for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one?
The canonical SMILES for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one is CCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1.
What is the InChIKey of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one?
The InChIKey is YFMCKCFQWRBTQH-CKOVFFODSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-2-3-5-10-16(20)12-17(21)19-15(13-23-18(19)22)11-14-8-6-4-7-9-14/h4-10,15-16,20H,2-3,11-13H2,1H3/b10-5+/t15-,16-/m1/s1.
What are the key properties of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one?
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one has a molecular weight of 349.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxyoct-4-en-1-one is sourced from PubChem (CID 89089425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).